CAS RN: 2309463-31-6
3-Azetidinecarboxylic acid, 1-(fluorosulfonyl)-
Product Availability
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4 package records0 with current stock1 grade group
- Product code: starshine_CAS2309463-31-6
- Purity/Analytical Methods: >99.0%
2309463-31-6 / 1-fluorosulfonylazetidine-3-carboxylic acid
Basic Information
CAS
2309463-31-6
Multi CAS
No
Molecular Formula
C4H6FNO4S
Molecular Weight
183.160000
Exact Mass
183.000157
SMILES
C1C(CN1S(=O)(=O)F)C(=O)O
InChI
InChI=1S/C4H6FNO4S/c5-11(9,10)6-1-3(2-6)4(7)8/h3H,1-2H2,(H,7,8)
InChIKey
GWFTZGBECWDCEP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
32.73
TPSA
74.68
LogP / Solubility
WLOGP
-0.78
MLOGP
-0.69
XLogP3
-0.6
Consensus LogP
-0.69
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.5
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.44
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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